methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C14H16F3N3O2 — CID 133450067

IUPACmethyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc(C(F)(F)F)nn1)C2
InChIInChI=1S/C14H16F3N3O2/c1-22-12(21)13-6-2-3-9(13)7-20(8-13)11-5-4-10(18-19-11)14(15,16)17/h4-5,9H,2-3,6-8H2,1H3
InChIKeyVTOYDWFKYMZVDH-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.27
Rot. Bonds2

About methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 133450067) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID133450067
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namemethyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCCC1CN(c1ccc(C(F)(F)F)nn1)C2
InChIInChI=1S/C14H16F3N3O2/c1-22-12(21)13-6-2-3-9(13)7-20(8-13)11-5-4-10(18-19-11)14(15,16)17/h4-5,9H,2-3,6-8H2,1H3
InChIKeyVTOYDWFKYMZVDH-UHFFFAOYSA-N
XLogP2.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 133450067) is methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)C12CCCC1CN(c1ccc(C(F)(F)F)nn1)C2.
What is the InChIKey of methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is VTOYDWFKYMZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-22-12(21)13-6-2-3-9(13)7-20(8-13)11-5-4-10(18-19-11)14(15,16)17/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 133450067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).